2-[(2-methoxyethyl)(methyl)amino]-2-[2-(methylsulfanyl)phenyl]acetic acid

• ChemBase编号: 545681
• 分子式: C13H19NO3S
• 平均质量: 269.35986
• 单一同位素质量: 269.10856447
• SMILES: c1(C(C(=O)O)N(CCOC)C)c(SC)cccc1
• Canonical SMILES: COCCN(C(c1ccccc1SC)C(=O)O)C
• InChI: InChI=1S/C13H19NO3S/c1-14(8-9-17-2)12(13(15)16)10-6-4-5-7-11(10)18-3/h4-7,12H,8-9H2,1-3H3,(H,15,16)
• InChIKey: VIZLIUVYKKVMDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxyethyl)(methyl)amino]-2-[2-(methylsulfanyl)phenyl]acetic acid
• IUPAC传统名: [(2-methoxyethyl)(methyl)amino][2-(methylsulfanyl)phenyl]acetic acid
• 别名: [(2-methoxyethyl)(methyl)amino][2-(methylthio)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.0584805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35527542
• LogD (pH = 7.4): -0.7457505
• Log P: -0.35156122
• 摩尔折射率: 74.233 cm^3
• 极化性: 28.989687 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -4.78
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7